Mechanisms for Solvatochromic Shifts of Free-Base Porphine Studied with Polarizable Continuum Models and Explicit Solute–Solvent Interactions

2012 ◽  
Vol 9 (1) ◽  
pp. 470-480 ◽  
Author(s):  
Ryoichi Fukuda ◽  
Masahiro Ehara
Keyword(s):  
Continuum Models ◽  
Free Base ◽  
Solvent Interactions ◽  
Solvatochromic Shifts ◽  
Polarizable Continuum

scholarly journals Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models

2015 ◽  
Vol 11 (7) ◽  
pp. 3131-3144 ◽  
Author(s):  
Fang Liu ◽  
Nathan Luehr ◽  
Heather J. Kulik ◽  
Todd J. Martínez
Keyword(s):  
Quantum Chemistry ◽  
Continuum Models ◽  
Graphical Processing Units ◽  
Solvated Molecules ◽  
Graphical Processing ◽  
Polarizable Continuum

Analytical second derivatives of the free energy in solution by polarizable continuum models

1998 ◽  
Vol 109 (15) ◽  
pp. 6246-6254 ◽  
Author(s):  
Maurizio Cossi ◽  
Vincenzo Barone
Keyword(s):  
Free Energy ◽  
Continuum Models ◽  
Second Derivatives ◽  
Polarizable Continuum ◽  
Derivatives Of

THEORETICAL STUDY OF GLYCINE CONFORMERS

2008 ◽  
Vol 07 (04) ◽  
pp. 889-909 ◽  
Author(s):  
HONG-WEI KE ◽  
LI RAO ◽  
XIN XU ◽  
YI-JING YAN
Keyword(s):  
Potential Energy Surfaces ◽  
Density Functional ◽  
Polarizable Continuum Model ◽  
Basis Sets ◽  
Dft Methods ◽  
Solvent Interactions ◽  
Solvation Effects ◽  
Moller Plesset ◽  
Energy Surfaces ◽  
Polarizable Continuum

Glycine conformers were investigated with three density functional theory (DFT) methods (B3LYP, PBE1PBE, X3LYP), and the second order Møller–Plesset perturbation theory (MP2) combined with basis sets of 6-31+G*, aug-cc-pVDZ, and aug-cc-pVTZ. Solvation effects were considered by using polarizable continuum model. Results from B3LYP and X3LYP were in generally good agreement with those of MP2, while PBE1PBE was shown to be inferior for the description of conformational potential energy surfaces. Conformers Ip, IIp, IIn, IIIp, IIIn, and IVn were all found to be low-lying states within 2.0 kcal/mol, with Ip being the global minimum in gas phase. Solvation effects can significantly change the nature of the conformational surfaces of glycine. A proper description of conformational equilibrium demands for a good treatment of both long-range and short-range solute–solvent interactions.

scholarly journals An open quantum system theory for polarizable continuum models

2020 ◽  
Vol 152 (17) ◽  
pp. 174114
Author(s):  
Ciro A. Guido ◽  
Marta Rosa ◽  
Roberto Cammi ◽  
Stefano Corni
Keyword(s):  
System Theory ◽  
Quantum System ◽  
Open Quantum System ◽  
Continuum Models ◽  
Open Quantum ◽  
Polarizable Continuum

Jones and magnetoelectric birefringence of pure substances — A computational study

2009 ◽  
Vol 87 (10) ◽  
pp. 1352-1361 ◽  
Author(s):  
Antonio Rizzo ◽  
Dmitry Shcherbin ◽  
Kenneth Ruud
Keyword(s):  
Condensed Phase ◽  
Continuum Model ◽  
Density Functional ◽  
Computational Study ◽  
Polarizable Continuum Model ◽  
Solvent Interactions ◽  
Dipolar Molecules ◽  
Upper Limits ◽  
Order Of Magnitude ◽  
Polarizable Continuum

We present the first investigation of condensed-phase effects on the Jones (and magnetoelectric) birefringence of a set of nondipolar (CCl4 and CS2) and dipolar (nitro- and chloro-benzene) molecules using a recent implementation of the polarizable continuum model for cubic response functions at the time-dependent density-functional level of theory. The condensed-phase calculations have been performed on the neat liquids of the sample molecules using a nonequilibrium solvation scheme to properly account for the solute–solvent interactions in the presence of a frequency-dependent electromagnetic field. It is demonstrated that the condensed-phase effects as modelled by the polarizable continuum model can be substantial, increasing the observable birefringence by more than sixty percent in the case of CCl4, and by a factor of more than three for CS2. Solvent effects are also substantial for the dipolar molecules, leading to an enhancement by a factor of roughly five for nitrobenzene and by a bit less than 30% for chlorobenzene. Comparison is made with the results of experiment. Our calculated anisotropies confirm that the effect is below current experimental detection limits for CCl4 and CS2. We compute Jones constants of the same order of magnitude as the upper limits given in experiment for nitro- and chlorobenzene.

A simple heuristic approach to estimate the thermochemistry of condensed-phase molecules based on the polarizable continuum model

2019 ◽  
Vol 21 (35) ◽  
pp. 18920-18929 ◽  
Author(s):  
Yu-ichiro Izato ◽  
Akira Matsugi ◽  
Mitsuo Koshi ◽  
Atsumi Miyake
Keyword(s):  
Liquid Phase ◽  
Simple Model ◽  
Condensed Phase ◽  
Quantum Chemical ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Heuristic Approach ◽  
Continuum Models ◽  
Quantum Chemical Approach ◽  
Polarizable Continuum

A simple model based on a quantum chemical approach with polarizable continuum models (PCMs) to provide reasonable translational and rotational entropies for liquid phase molecules was developed.

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